(2S)-2-[[5,6-dimethyl-2-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carbonyl]amino]-3-methylbutanoic acid

C19H23N3O4 — CID 69475030

IUPAC(2S)-2-[[5,6-dimethyl-2-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carbonyl]amino]-3-methylbutanoic acid
SMILESCc1cc(C(=O)N[C@H](C(=O)O)C(C)C)c(=O)n(Cc2ccncc2)c1C
InChIInChI=1S/C19H23N3O4/c1-11(2)16(19(25)26)21-17(23)15-9-12(3)13(4)22(18(15)24)10-14-5-7-20-8-6-14/h5-9,11,16H,10H2,1-4H3,(H,21,23)(H,25,26)/t16-/m0/s1
InChIKeyUBOUCIAJOLUDPO-INIZCTEOSA-N
MW357.41 g/mol
LogP1.75
Rot. Bonds6

About (2S)-2-[[5,6-dimethyl-2-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[5,6-dimethyl-2-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 69475030) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is (2S)-2-[[5,6-dimethyl-2-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5,6-dimethyl-2-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carbonyl]amino]-3-methylbutanoic acid
PubChem CID69475030
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name(2S)-2-[[5,6-dimethyl-2-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carbonyl]amino]-3-methylbutanoic acid
SMILESCc1cc(C(=O)N[C@H](C(=O)O)C(C)C)c(=O)n(Cc2ccncc2)c1C
InChIInChI=1S/C19H23N3O4/c1-11(2)16(19(25)26)21-17(23)15-9-12(3)13(4)22(18(15)24)10-14-5-7-20-8-6-14/h5-9,11,16H,10H2,1-4H3,(H,21,23)(H,25,26)/t16-/m0/s1
InChIKeyUBOUCIAJOLUDPO-INIZCTEOSA-N
XLogP1.75
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5,6-dimethyl-2-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[5,6-dimethyl-2-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carbonyl]amino]-3-methylbutanoic acid (CID 69475030) is (2S)-2-[[5,6-dimethyl-2-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[5,6-dimethyl-2-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[5,6-dimethyl-2-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carbonyl]amino]-3-methylbutanoic acid is Cc1cc(C(=O)N[C@H](C(=O)O)C(C)C)c(=O)n(Cc2ccncc2)c1C.
What is the InChIKey of (2S)-2-[[5,6-dimethyl-2-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is UBOUCIAJOLUDPO-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-11(2)16(19(25)26)21-17(23)15-9-12(3)13(4)22(18(15)24)10-14-5-7-20-8-6-14/h5-9,11,16H,10H2,1-4H3,(H,21,23)(H,25,26)/t16-/m0/s1.
What are the key properties of (2S)-2-[[5,6-dimethyl-2-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[5,6-dimethyl-2-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 357.41 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5,6-dimethyl-2-oxo-1-(pyridin-4-ylmethyl)pyridine-3-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 69475030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).